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Clarify n_bootstraps docstring #549

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Clarify n_bootstraps docstring #549

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8776eb7
Clarify `n_bootstraps` docstring
IAlibay Mar 7, 2025
56e7126
fix linting action and remove default channel
mikemhenry Mar 7, 2025
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10 changes: 5 additions & 5 deletions .github/workflows/CI.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -52,7 +52,6 @@ jobs:
condarc: |
channels:
- conda-forge
- defaults
create-args: >-
python=${{ matrix.python-version }}

Expand Down Expand Up @@ -110,14 +109,15 @@ jobs:
uses: actions/checkout@v1

- name: Setup Conda via Mamba
uses: mamba-org/provision-with-micromamba@main
uses: mamba-org/setup-micromamba@v1
with:
environment-file: devtools/conda-envs/test_env.yaml
environment-name: test
channels: conda-forge,defaults
extra-specs: |
condarc: |
channels:
- conda-forge
create-args: >-
python=${{ matrix.python-version }}

- name: Install linter and formatter
shell: bash -l {0}
run: |
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5 changes: 2 additions & 3 deletions pymbar/mbar.py
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Expand Up @@ -178,9 +178,8 @@ def __init__(
samples from the 1st state, and so forth.

n_bootstraps: int
How many bootstrap free energies will be computed? If None, no bootstraps will be computed.
computing uncertainties with bootstraps is only possible if this is > 0.
(default: None)
The number of bootstrap resamples to compute. If 0, no bootstrapping will be
carried out and computing uncertainties with bootstraps will not be possible (default: 0).

bootstrap_solver_protocol: list(dict), string or None, optional, default=None
We usually just do steps of adaptive sampling without. "robust" would be the backup.
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